N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C24H29N3O7 — CID 118650459

IUPACN'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c(N=O)c(OC)c1C
InChIInChI=1S/C24H29N3O7/c1-13-15(8-9-17-20(13)34-11-10-33-17)22(28)25-27(24(3,4)5)23(29)16-12-18(31-6)14(2)21(32-7)19(16)26-30/h8-9,12H,10-11H2,1-7H3,(H,25,28)
InChIKeyIMCVLJUDENVQIH-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.08
Rot. Bonds5

About N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 118650459) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID118650459
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC NameN'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c(N=O)c(OC)c1C
InChIInChI=1S/C24H29N3O7/c1-13-15(8-9-17-20(13)34-11-10-33-17)22(28)25-27(24(3,4)5)23(29)16-12-18(31-6)14(2)21(32-7)19(16)26-30/h8-9,12H,10-11H2,1-7H3,(H,25,28)
InChIKeyIMCVLJUDENVQIH-UHFFFAOYSA-N
XLogP4.08
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 118650459) is N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c(N=O)c(OC)c1C.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is IMCVLJUDENVQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-13-15(8-9-17-20(13)34-11-10-33-17)22(28)25-27(24(3,4)5)23(29)16-12-18(31-6)14(2)21(32-7)19(16)26-30/h8-9,12H,10-11H2,1-7H3,(H,25,28).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 471.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 118650459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).